2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid

C14H15FO5S — CID 141123709

IUPAC2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid
SMILESO=C1CCCC(C(F)(C(=O)O)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H15FO5S/c15-14(13(17)18,10-5-4-6-11(16)9-10)21(19,20)12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2,(H,17,18)
InChIKeyAHXOUUYXTUEGKG-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.97
Rot. Bonds4

About 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid

2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid (PubChem CID 141123709) has the molecular formula C14H15FO5S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid
PubChem CID141123709
Molecular FormulaC14H15FO5S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid
SMILESO=C1CCCC(C(F)(C(=O)O)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H15FO5S/c15-14(13(17)18,10-5-4-6-11(16)9-10)21(19,20)12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2,(H,17,18)
InChIKeyAHXOUUYXTUEGKG-UHFFFAOYSA-N
XLogP1.97
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Phenyl(phenylsulfonyl)acetic acid
CID 275598
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
CID 135019281
1-(4-Fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 43519379
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclopentyl)-acetic acid methyl ester
CID 67266687
Methyl 2-fluoro-2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67266805
Methyl 2-(3,4-difluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266812
Methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate
CID 67266822
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclohexyl)-acetic acid methyl ester
CID 67266827
Methyl 2-fluoro-2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)acetate
CID 67266841
Methyl 2-(3-fluorophenyl)sulfonyl-2-(3-oxocyclopentyl)acetate
CID 67266948

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid?
The IUPAC name of 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid (CID 141123709) is 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid is O=C1CCCC(C(F)(C(=O)O)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid?
The InChIKey is AHXOUUYXTUEGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO5S/c15-14(13(17)18,10-5-4-6-11(16)9-10)21(19,20)12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2,(H,17,18).
What are the key properties of 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid?
2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid has a molecular weight of 314.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetic acid is sourced from PubChem (CID 141123709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).